[3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid

C17H20N4O8S — CID 87586424

IUPAC[3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid
SMILESCS(=O)(=O)Oc1ccc2[nH]nc(C(=O)N3CCN4CCC3C4)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C15H18N4O4S.C2H2O4/c1-24(21,22)23-11-2-3-13-12(8-11)14(17-16-13)15(20)19-7-6-18-5-4-10(19)9-18;3-1(4)2(5)6/h2-3,8,10H,4-7,9H2,1H3,(H,16,17);(H,3,4)(H,5,6)
InChIKeyCRAYWZNVKDZTCH-UHFFFAOYSA-N
MW440.43 g/mol
LogP-0.41
Rot. Bonds3

About [3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid

[3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid (PubChem CID 87586424) has the molecular formula C17H20N4O8S and a molecular weight of 440.43 g/mol. Its IUPAC name is [3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid.

Molecular Properties

Compound Name[3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid
PubChem CID87586424
Molecular FormulaC17H20N4O8S
Molecular Weight440.43 g/mol
Exact Mass440.10
IUPAC Name[3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid
SMILESCS(=O)(=O)Oc1ccc2[nH]nc(C(=O)N3CCN4CCC3C4)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C15H18N4O4S.C2H2O4/c1-24(21,22)23-11-2-3-13-12(8-11)14(17-16-13)15(20)19-7-6-18-5-4-10(19)9-18;3-1(4)2(5)6/h2-3,8,10H,4-7,9H2,1H3,(H,16,17);(H,3,4)(H,5,6)
InChIKeyCRAYWZNVKDZTCH-UHFFFAOYSA-N
XLogP-0.41
TPSA170.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid?
The IUPAC name of [3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid (CID 87586424) is [3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid.
What is the SMILES notation for [3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid?
The canonical SMILES for [3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid is CS(=O)(=O)Oc1ccc2[nH]nc(C(=O)N3CCN4CCC3C4)c2c1.O=C(O)C(=O)O.
What is the InChIKey of [3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid?
The InChIKey is CRAYWZNVKDZTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S.C2H2O4/c1-24(21,22)23-11-2-3-13-12(8-11)14(17-16-13)15(20)19-7-6-18-5-4-10(19)9-18;3-1(4)2(5)6/h2-3,8,10H,4-7,9H2,1H3,(H,16,17);(H,3,4)(H,5,6).
What are the key properties of [3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid?
[3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid has a molecular weight of 440.43 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-1H-indazol-5-yl] methanesulfonate;oxalic acid is sourced from PubChem (CID 87586424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).